material

LiYF4

ID:

mp-3700

DOI:

10.17188/1207293


Tags: Lithium yttrium fluoride Yttrium lithium tetrafluoride

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-4.059 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.81 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
7.834 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 110.4
Ni (mp-23) <1 0 0> <0 0 1> 0.003 110.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.004 57.0
Ag (mp-124) <1 0 0> <0 0 1> 0.004 138.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 220.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 248.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.006 27.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.008 220.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.008 285.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.008 165.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.010 253.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.012 228.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.015 255.8
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.015 190.1
Cu (mp-30) <1 0 0> <0 0 1> 0.016 220.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 220.8
Au (mp-81) <1 0 0> <0 0 1> 0.024 138.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.025 27.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.028 220.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.029 80.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 358.8
AlN (mp-661) <0 0 1> <1 0 0> 0.034 171.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.036 220.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.038 242.0
Mg (mp-153) <1 0 0> <0 0 1> 0.043 82.8
ZnO (mp-2133) <1 1 1> <1 1 1> 0.043 255.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.045 171.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.048 342.3
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.048 190.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.049 358.8
GaN (mp-804) <1 1 1> <1 1 0> 0.053 242.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.054 276.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.055 138.0
CdS (mp-672) <1 1 1> <1 0 1> 0.057 316.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.059 358.8
Mg (mp-153) <1 1 1> <1 1 0> 0.059 242.0
AlN (mp-661) <1 0 0> <0 0 1> 0.059 248.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.062 220.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.062 220.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.063 55.2
C (mp-48) <1 0 1> <0 0 1> 0.064 303.6
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.065 63.4
AlN (mp-661) <1 1 1> <1 0 1> 0.066 253.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.073 303.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.075 276.0
BN (mp-984) <0 0 1> <1 0 1> 0.079 316.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.083 303.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.087 242.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.089 248.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.093 228.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 51 57 -0 -0 10
51 115 57 0 -0 -10
57 57 152 -0 -0 0
-0 0 -0 36 0 -0
-0 -0 -0 0 36 -0
10 -10 0 -0 -0 22
Compliance Tensor Sij (10-12Pa-1)
13.2 -5 -3.1 0 0 -8.4
-5 13.2 -3.1 0 0 8.4
-3.1 -3.1 8.9 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
-8.4 8.4 0 0 0 53.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Li_sv F Y_sv
Final Energy/Atom
-6.4019 eV
Corrected Energy
-76.8227 eV
-76.8227 eV = -76.8227 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
9.81 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
9.81 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
13.42 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
13.42 eV
derivative discontinuity
functional
GLLB-SC
3.62 eV

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ICSD IDs
  • 27896
  • 39563
  • 73709
  • 96727

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)